USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -156:sc= -0.0317 (180deg=-0.563) USER MOD Single : A 2 GLN : amide:sc= -0.0863 K(o=-0.086,f=-1.3!) USER MOD Single : A 5 ASN : amide:sc= -2.03 K(o=-2,f=-5.7!) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 9 GLN : amide:sc= -1.1 X(o=-1.1,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.0223 (180deg=-0.0223) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.22) USER MOD Single : A 17 ASN : amide:sc= -0.0647 X(o=-0.065,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 167:sc=-0.00364 (180deg=-0.106) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -151:sc= -0.314 (180deg=-1.25) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl -157:sc= -3.94! (180deg=-7.03!) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -1.7 (180deg=-2.08!) USER MOD Single : A 50 THR OG1 : rot -41:sc= 0.75 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 55 ASN : amide:sc=-0.00756 X(o=-0.0076,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.274 -21.124 -15.297 1.00 0.00 N ATOM 2 CA MET A 1 -8.261 -20.448 -13.988 1.00 0.00 C ATOM 3 C MET A 1 -9.566 -19.694 -13.784 1.00 0.00 C ATOM 4 O MET A 1 -10.560 -20.253 -13.318 1.00 0.00 O ATOM 5 CB MET A 1 -7.042 -19.543 -13.868 1.00 0.00 C ATOM 6 CG MET A 1 -5.767 -20.348 -13.879 1.00 0.00 C ATOM 7 SD MET A 1 -4.373 -19.163 -13.894 1.00 0.00 S ATOM 8 CE MET A 1 -3.233 -20.043 -14.977 1.00 0.00 C ATOM 0 H1 MET A 1 -7.618 -21.931 -15.278 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.235 -21.464 -15.503 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.978 -20.455 -16.036 1.00 0.00 H new ATOM 0 HA MET A 1 -8.183 -21.190 -13.194 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.032 -18.829 -14.692 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.103 -18.965 -12.946 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.713 -20.993 -13.002 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.730 -20.996 -14.755 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.321 -19.458 -15.097 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.989 -21.011 -14.539 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.699 -20.193 -15.951 1.00 0.00 H new ATOM 20 N GLN A 2 -9.596 -18.457 -14.273 1.00 0.00 N ATOM 21 CA GLN A 2 -10.833 -17.689 -14.326 1.00 0.00 C ATOM 22 C GLN A 2 -11.380 -17.467 -12.918 1.00 0.00 C ATOM 23 O GLN A 2 -10.784 -17.911 -11.935 1.00 0.00 O ATOM 24 CB GLN A 2 -11.888 -18.329 -15.231 1.00 0.00 C ATOM 25 CG GLN A 2 -11.327 -18.882 -16.526 1.00 0.00 C ATOM 26 CD GLN A 2 -11.885 -20.238 -16.882 1.00 0.00 C ATOM 27 OE1 GLN A 2 -12.929 -20.662 -16.392 1.00 0.00 O ATOM 28 NE2 GLN A 2 -11.193 -20.913 -17.798 1.00 0.00 N ATOM 0 H GLN A 2 -8.779 -17.967 -14.637 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.593 -16.723 -14.770 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.381 -19.134 -14.686 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.652 -17.587 -15.464 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.541 -18.184 -17.335 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.242 -18.952 -16.444 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.331 -20.521 -18.177 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.525 -21.822 -18.121 1.00 0.00 H new ATOM 37 N ARG A 3 -12.638 -17.038 -12.861 1.00 0.00 N ATOM 38 CA ARG A 3 -13.364 -16.960 -11.603 1.00 0.00 C ATOM 39 C ARG A 3 -12.733 -15.919 -10.685 1.00 0.00 C ATOM 40 O ARG A 3 -13.347 -14.903 -10.361 1.00 0.00 O ATOM 41 CB ARG A 3 -13.419 -18.318 -10.890 1.00 0.00 C ATOM 42 CG ARG A 3 -14.384 -18.378 -9.715 1.00 0.00 C ATOM 43 CD ARG A 3 -14.249 -19.655 -8.957 1.00 0.00 C ATOM 44 NE ARG A 3 -13.365 -19.520 -7.808 1.00 0.00 N ATOM 45 CZ ARG A 3 -12.569 -20.501 -7.379 1.00 0.00 C ATOM 46 NH1 ARG A 3 -12.672 -21.739 -7.853 1.00 0.00 N ATOM 47 NH2 ARG A 3 -11.685 -20.246 -6.413 1.00 0.00 N ATOM 0 H ARG A 3 -13.174 -16.739 -13.675 1.00 0.00 H new ATOM 0 HA ARG A 3 -14.386 -16.662 -11.838 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -13.701 -19.083 -11.614 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.419 -18.568 -10.535 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.198 -17.537 -9.047 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.407 -18.276 -10.078 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -15.233 -19.982 -8.620 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.865 -20.431 -9.620 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.354 -18.632 -7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.372 -21.957 -8.562 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.051 -22.471 -7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.624 -19.310 -6.012 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.070 -20.987 -6.076 1.00 0.00 H new ATOM 61 N GLY A 4 -11.625 -16.320 -10.059 1.00 0.00 N ATOM 62 CA GLY A 4 -10.929 -15.449 -9.124 1.00 0.00 C ATOM 63 C GLY A 4 -11.830 -15.107 -7.942 1.00 0.00 C ATOM 64 O GLY A 4 -12.771 -15.838 -7.632 1.00 0.00 O ATOM 0 H GLY A 4 -11.196 -17.237 -10.184 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.022 -15.938 -8.768 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.620 -14.534 -9.630 1.00 0.00 H new ATOM 68 N ASN A 5 -11.400 -14.114 -7.167 1.00 0.00 N ATOM 69 CA ASN A 5 -12.027 -13.822 -5.885 1.00 0.00 C ATOM 70 C ASN A 5 -11.642 -12.424 -5.412 1.00 0.00 C ATOM 71 O ASN A 5 -10.821 -11.750 -6.035 1.00 0.00 O ATOM 72 CB ASN A 5 -11.759 -14.925 -4.863 1.00 0.00 C ATOM 73 CG ASN A 5 -10.311 -15.374 -4.831 1.00 0.00 C ATOM 74 OD1 ASN A 5 -9.523 -14.916 -3.991 1.00 0.00 O ATOM 75 ND2 ASN A 5 -9.948 -16.262 -5.756 1.00 0.00 N ATOM 0 H ASN A 5 -10.621 -13.500 -7.406 1.00 0.00 H new ATOM 0 HA ASN A 5 -13.110 -13.814 -6.010 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -12.044 -14.570 -3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -12.393 -15.782 -5.089 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.984 -16.594 -5.794 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.634 -16.610 -6.426 1.00 0.00 H new ATOM 82 N PHE A 6 -12.077 -12.094 -4.199 1.00 0.00 N ATOM 83 CA PHE A 6 -11.601 -10.895 -3.520 1.00 0.00 C ATOM 84 C PHE A 6 -10.540 -11.257 -2.486 1.00 0.00 C ATOM 85 O PHE A 6 -9.350 -11.321 -2.800 1.00 0.00 O ATOM 86 CB PHE A 6 -12.728 -10.089 -2.824 1.00 0.00 C ATOM 87 CG PHE A 6 -13.707 -9.509 -3.805 1.00 0.00 C ATOM 88 CD1 PHE A 6 -14.286 -10.247 -4.837 1.00 0.00 C ATOM 89 CD2 PHE A 6 -14.020 -8.154 -3.671 1.00 0.00 C ATOM 90 CE1 PHE A 6 -15.218 -9.657 -5.696 1.00 0.00 C ATOM 91 CE2 PHE A 6 -14.941 -7.549 -4.512 1.00 0.00 C ATOM 92 CZ PHE A 6 -15.566 -8.309 -5.504 1.00 0.00 C ATOM 0 H PHE A 6 -12.756 -12.639 -3.668 1.00 0.00 H new ATOM 0 HA PHE A 6 -11.180 -10.259 -4.299 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -13.258 -10.738 -2.127 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -12.286 -9.284 -2.237 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.012 -11.283 -4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.538 -7.570 -2.901 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.664 -10.229 -6.496 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.173 -6.500 -4.402 1.00 0.00 H new ATOM 0 HZ PHE A 6 -16.323 -7.857 -6.128 1.00 0.00 H new ATOM 102 N ARG A 7 -11.006 -11.708 -1.325 1.00 0.00 N ATOM 103 CA ARG A 7 -10.128 -12.329 -0.341 1.00 0.00 C ATOM 104 C ARG A 7 -9.066 -11.340 0.125 1.00 0.00 C ATOM 105 O ARG A 7 -8.029 -11.175 -0.519 1.00 0.00 O ATOM 106 CB ARG A 7 -9.455 -13.590 -0.899 1.00 0.00 C ATOM 107 CG ARG A 7 -10.421 -14.677 -1.349 1.00 0.00 C ATOM 108 CD ARG A 7 -11.364 -15.062 -0.261 1.00 0.00 C ATOM 109 NE ARG A 7 -10.668 -15.547 0.922 1.00 0.00 N ATOM 110 CZ ARG A 7 -11.231 -15.602 2.131 1.00 0.00 C ATOM 111 NH1 ARG A 7 -12.534 -15.401 2.301 1.00 0.00 N ATOM 112 NH2 ARG A 7 -10.479 -15.919 3.186 1.00 0.00 N ATOM 0 H ARG A 7 -11.985 -11.655 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.745 -12.622 0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.827 -13.307 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.795 -14.002 -0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -10.986 -14.327 -2.213 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.858 -15.554 -1.670 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.978 -14.202 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.041 -15.835 -0.625 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.702 -15.860 0.822 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.128 -15.199 1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.940 -15.449 3.236 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.486 -16.116 3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.897 -15.964 4.115 1.00 0.00 H new ATOM 126 N ASN A 8 -9.427 -10.546 1.129 1.00 0.00 N ATOM 127 CA ASN A 8 -8.606 -9.414 1.539 1.00 0.00 C ATOM 128 C ASN A 8 -7.993 -9.673 2.911 1.00 0.00 C ATOM 129 O ASN A 8 -8.704 -9.928 3.884 1.00 0.00 O ATOM 130 CB ASN A 8 -9.371 -8.097 1.433 1.00 0.00 C ATOM 131 CG ASN A 8 -9.378 -7.518 0.031 1.00 0.00 C ATOM 132 OD1 ASN A 8 -9.866 -8.154 -0.915 1.00 0.00 O ATOM 133 ND2 ASN A 8 -8.831 -6.312 -0.113 1.00 0.00 N ATOM 0 H ASN A 8 -10.282 -10.666 1.672 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.771 -9.308 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.399 -8.255 1.758 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.928 -7.372 2.116 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.801 -5.872 -1.033 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.442 -5.828 0.697 1.00 0.00 H new ATOM 140 N GLN A 9 -6.697 -9.391 3.017 1.00 0.00 N ATOM 141 CA GLN A 9 -6.026 -9.366 4.311 1.00 0.00 C ATOM 142 C GLN A 9 -6.263 -8.029 5.005 1.00 0.00 C ATOM 143 O GLN A 9 -6.814 -7.099 4.416 1.00 0.00 O ATOM 144 CB GLN A 9 -4.531 -9.675 4.206 1.00 0.00 C ATOM 145 CG GLN A 9 -3.767 -8.704 3.327 1.00 0.00 C ATOM 146 CD GLN A 9 -3.779 -9.091 1.868 1.00 0.00 C ATOM 147 OE1 GLN A 9 -4.324 -8.396 1.015 1.00 0.00 O ATOM 148 NE2 GLN A 9 -3.226 -10.270 1.592 1.00 0.00 N ATOM 0 H GLN A 9 -6.093 -9.177 2.224 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.462 -10.160 4.916 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.096 -9.666 5.205 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.404 -10.684 3.813 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.197 -7.708 3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.735 -8.645 3.673 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.784 -10.812 2.334 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.244 -10.631 0.638 1.00 0.00 H new ATOM 157 N ARG A 10 -6.036 -8.021 6.316 1.00 0.00 N ATOM 158 CA ARG A 10 -6.429 -6.892 7.150 1.00 0.00 C ATOM 159 C ARG A 10 -5.408 -6.672 8.261 1.00 0.00 C ATOM 160 O ARG A 10 -5.524 -7.239 9.348 1.00 0.00 O ATOM 161 CB ARG A 10 -7.823 -7.096 7.758 1.00 0.00 C ATOM 162 CG ARG A 10 -8.965 -6.518 6.933 1.00 0.00 C ATOM 163 CD ARG A 10 -10.256 -7.205 7.223 1.00 0.00 C ATOM 164 NE ARG A 10 -11.048 -6.489 8.212 1.00 0.00 N ATOM 165 CZ ARG A 10 -11.883 -5.495 7.902 1.00 0.00 C ATOM 166 NH1 ARG A 10 -11.901 -4.957 6.686 1.00 0.00 N ATOM 167 NH2 ARG A 10 -12.678 -4.994 8.847 1.00 0.00 N ATOM 0 H ARG A 10 -5.583 -8.782 6.821 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.465 -6.010 6.511 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.994 -8.164 7.892 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.843 -6.643 8.749 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.064 -5.453 7.144 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.732 -6.613 5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.830 -7.302 6.301 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.056 -8.215 7.582 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.961 -6.760 9.191 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.267 -5.303 5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.549 -4.198 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.644 -5.370 9.794 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.321 -4.234 8.623 1.00 0.00 H new ATOM 181 N LYS A 11 -4.538 -5.688 8.049 1.00 0.00 N ATOM 182 CA LYS A 11 -3.682 -5.185 9.116 1.00 0.00 C ATOM 183 C LYS A 11 -3.643 -3.659 9.088 1.00 0.00 C ATOM 184 O LYS A 11 -3.744 -3.045 8.024 1.00 0.00 O ATOM 185 CB LYS A 11 -2.255 -5.722 9.002 1.00 0.00 C ATOM 186 CG LYS A 11 -1.770 -5.900 7.563 1.00 0.00 C ATOM 187 CD LYS A 11 -1.194 -7.277 7.295 1.00 0.00 C ATOM 188 CE LYS A 11 -2.111 -8.397 7.579 1.00 0.00 C ATOM 189 NZ LYS A 11 -1.882 -9.539 6.684 1.00 0.00 N ATOM 0 H LYS A 11 -4.408 -5.225 7.149 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.106 -5.531 10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.579 -5.042 9.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.197 -6.682 9.515 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.601 -5.722 6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.012 -5.147 7.346 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.890 -7.331 6.250 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.293 -7.402 7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.983 -8.716 8.613 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.141 -8.057 7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.548 -10.303 6.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.029 -9.242 5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.907 -9.881 6.801 1.00 0.00 H new ATOM 203 N ILE A 12 -3.709 -3.063 10.275 1.00 0.00 N ATOM 204 CA ILE A 12 -4.012 -1.641 10.398 1.00 0.00 C ATOM 205 C ILE A 12 -2.946 -0.952 11.248 1.00 0.00 C ATOM 206 O ILE A 12 -3.241 -0.079 12.060 1.00 0.00 O ATOM 207 CB ILE A 12 -5.456 -1.400 10.956 1.00 0.00 C ATOM 208 CG1 ILE A 12 -5.906 -2.543 11.899 1.00 0.00 C ATOM 209 CG2 ILE A 12 -6.494 -1.123 9.844 1.00 0.00 C ATOM 210 CD1 ILE A 12 -6.419 -3.811 11.174 1.00 0.00 C ATOM 0 H ILE A 12 -3.557 -3.541 11.163 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.993 -1.197 9.403 1.00 0.00 H new ATOM 0 HB ILE A 12 -5.405 -0.489 11.552 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.068 -2.820 12.539 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.695 -2.169 12.551 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.474 -0.964 10.293 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.202 -0.233 9.287 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.539 -1.976 9.167 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.712 -4.558 11.911 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.279 -3.554 10.556 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.627 -4.215 10.543 1.00 0.00 H new ATOM 222 N ILE A 13 -1.695 -1.142 10.821 1.00 0.00 N ATOM 223 CA ILE A 13 -0.563 -0.637 11.602 1.00 0.00 C ATOM 224 C ILE A 13 -0.219 0.782 11.179 1.00 0.00 C ATOM 225 O ILE A 13 -0.580 1.225 10.086 1.00 0.00 O ATOM 226 CB ILE A 13 0.658 -1.624 11.410 1.00 0.00 C ATOM 227 CG1 ILE A 13 1.014 -1.691 9.901 1.00 0.00 C ATOM 228 CG2 ILE A 13 0.384 -3.021 12.005 1.00 0.00 C ATOM 229 CD1 ILE A 13 2.502 -2.000 9.608 1.00 0.00 C ATOM 0 H ILE A 13 -1.443 -1.629 9.961 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.819 -0.597 12.661 1.00 0.00 H new ATOM 0 HB ILE A 13 1.514 -1.238 11.963 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.397 -2.455 9.428 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.755 -0.740 9.436 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.252 -3.660 11.847 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.190 -2.930 13.074 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.485 -3.461 11.515 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.662 -2.028 8.530 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.128 -1.224 10.048 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.765 -2.966 10.039 1.00 0.00 H new ATOM 241 N LYS A 14 0.303 1.556 12.129 1.00 0.00 N ATOM 242 CA LYS A 14 0.408 3.001 11.965 1.00 0.00 C ATOM 243 C LYS A 14 1.874 3.429 11.969 1.00 0.00 C ATOM 244 O LYS A 14 2.559 3.310 12.988 1.00 0.00 O ATOM 245 CB LYS A 14 -0.330 3.752 13.075 1.00 0.00 C ATOM 246 CG LYS A 14 0.046 3.296 14.486 1.00 0.00 C ATOM 247 CD LYS A 14 -0.817 3.920 15.565 1.00 0.00 C ATOM 248 CE LYS A 14 -2.209 3.434 15.601 1.00 0.00 C ATOM 249 NZ LYS A 14 -3.140 4.378 14.968 1.00 0.00 N ATOM 0 H LYS A 14 0.659 1.205 13.018 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.053 3.251 11.009 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.122 4.818 12.980 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.403 3.624 12.936 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.038 2.211 14.545 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.090 3.545 14.675 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.356 3.731 16.534 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.828 5.001 15.422 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.270 2.471 15.094 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.508 3.269 16.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.965 3.860 14.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.454 5.079 15.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.661 4.864 14.183 1.00 0.00 H new ATOM 263 N CYS A 15 2.258 4.156 10.927 1.00 0.00 N ATOM 264 CA CYS A 15 3.497 4.938 10.953 1.00 0.00 C ATOM 265 C CYS A 15 3.412 6.002 12.046 1.00 0.00 C ATOM 266 O CYS A 15 2.635 6.958 11.920 1.00 0.00 O ATOM 267 CB CYS A 15 3.761 5.547 9.581 1.00 0.00 C ATOM 268 SG CYS A 15 5.384 6.310 9.367 1.00 0.00 S ATOM 0 H CYS A 15 1.734 4.223 10.054 1.00 0.00 H new ATOM 0 HA CYS A 15 4.339 4.287 11.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.643 4.767 8.828 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.997 6.299 9.383 1.00 0.00 H new ATOM 273 N PHE A 16 4.520 6.106 12.794 1.00 0.00 N ATOM 274 CA PHE A 16 4.587 7.072 13.884 1.00 0.00 C ATOM 275 C PHE A 16 4.490 8.495 13.346 1.00 0.00 C ATOM 276 O PHE A 16 4.215 9.433 14.098 1.00 0.00 O ATOM 277 CB PHE A 16 5.867 6.940 14.749 1.00 0.00 C ATOM 278 CG PHE A 16 5.555 6.742 16.205 1.00 0.00 C ATOM 279 CD1 PHE A 16 4.846 7.668 16.969 1.00 0.00 C ATOM 280 CD2 PHE A 16 5.953 5.535 16.785 1.00 0.00 C ATOM 281 CE1 PHE A 16 4.567 7.414 18.316 1.00 0.00 C ATOM 282 CE2 PHE A 16 5.688 5.263 18.117 1.00 0.00 C ATOM 283 CZ PHE A 16 5.019 6.213 18.891 1.00 0.00 C ATOM 0 H PHE A 16 5.361 5.544 12.664 1.00 0.00 H new ATOM 0 HA PHE A 16 3.736 6.851 14.529 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.460 6.099 14.390 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.477 7.835 14.629 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.509 8.589 16.517 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.475 4.803 16.186 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.013 8.129 18.905 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.996 4.324 18.553 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.847 6.024 19.940 1.00 0.00 H new ATOM 293 N ASN A 17 4.911 8.673 12.098 1.00 0.00 N ATOM 294 CA ASN A 17 5.286 10.006 11.610 1.00 0.00 C ATOM 295 C ASN A 17 4.134 10.610 10.817 1.00 0.00 C ATOM 296 O ASN A 17 3.830 11.797 10.949 1.00 0.00 O ATOM 297 CB ASN A 17 6.607 9.936 10.844 1.00 0.00 C ATOM 298 CG ASN A 17 7.179 11.301 10.515 1.00 0.00 C ATOM 299 OD1 ASN A 17 7.817 11.938 11.374 1.00 0.00 O ATOM 300 ND2 ASN A 17 6.665 11.894 9.427 1.00 0.00 N ATOM 0 H ASN A 17 5.002 7.925 11.410 1.00 0.00 H new ATOM 0 HA ASN A 17 5.465 10.682 12.446 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.333 9.378 11.435 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.454 9.380 9.919 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.792 12.896 9.284 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.147 11.343 8.742 1.00 0.00 H new ATOM 307 N CYS A 18 3.743 9.883 9.764 1.00 0.00 N ATOM 308 CA CYS A 18 2.728 10.375 8.846 1.00 0.00 C ATOM 309 C CYS A 18 1.338 9.943 9.288 1.00 0.00 C ATOM 310 O CYS A 18 0.329 10.505 8.865 1.00 0.00 O ATOM 311 CB CYS A 18 3.030 9.982 7.405 1.00 0.00 C ATOM 312 SG CYS A 18 3.176 8.212 7.096 1.00 0.00 S ATOM 0 H CYS A 18 4.114 8.961 9.534 1.00 0.00 H new ATOM 0 HA CYS A 18 2.750 11.464 8.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.242 10.381 6.766 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.960 10.464 7.103 1.00 0.00 H new ATOM 317 N GLY A 19 1.291 8.812 9.992 1.00 0.00 N ATOM 318 CA GLY A 19 0.029 8.274 10.478 1.00 0.00 C ATOM 319 C GLY A 19 -0.486 7.188 9.538 1.00 0.00 C ATOM 320 O GLY A 19 -1.375 6.414 9.895 1.00 0.00 O ATOM 0 H GLY A 19 2.111 8.256 10.236 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.163 7.863 11.479 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.707 9.074 10.558 1.00 0.00 H new ATOM 324 N LYS A 20 -0.137 7.340 8.262 1.00 0.00 N ATOM 325 CA LYS A 20 -0.646 6.456 7.224 1.00 0.00 C ATOM 326 C LYS A 20 -0.197 5.020 7.482 1.00 0.00 C ATOM 327 O LYS A 20 0.561 4.756 8.419 1.00 0.00 O ATOM 328 CB LYS A 20 -0.182 6.884 5.831 1.00 0.00 C ATOM 329 CG LYS A 20 -1.199 7.743 5.076 1.00 0.00 C ATOM 330 CD LYS A 20 -0.631 9.074 4.623 1.00 0.00 C ATOM 331 CE LYS A 20 -1.639 10.116 4.349 1.00 0.00 C ATOM 332 NZ LYS A 20 -2.265 10.617 5.579 1.00 0.00 N ATOM 0 H LYS A 20 0.495 8.067 7.926 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.734 6.517 7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.751 7.440 5.924 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.036 5.993 5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.557 7.192 4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.062 7.922 5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.052 9.441 5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.041 8.913 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.169 10.944 3.819 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.408 9.712 3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.796 11.486 5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.914 9.897 5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.529 10.823 6.284 1.00 0.00 H new ATOM 346 N GLU A 21 -0.938 4.087 6.881 1.00 0.00 N ATOM 347 CA GLU A 21 -0.673 2.671 7.076 1.00 0.00 C ATOM 348 C GLU A 21 0.303 2.163 6.013 1.00 0.00 C ATOM 349 O GLU A 21 0.098 2.393 4.819 1.00 0.00 O ATOM 350 CB GLU A 21 -2.016 1.932 6.984 1.00 0.00 C ATOM 351 CG GLU A 21 -2.639 1.546 5.770 1.00 0.00 C ATOM 352 CD GLU A 21 -4.138 1.591 5.724 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.578 2.752 5.879 1.00 0.00 O ATOM 354 OE2 GLU A 21 -4.838 0.649 5.391 1.00 0.00 O ATOM 0 H GLU A 21 -1.721 4.290 6.260 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.214 2.495 8.049 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.898 1.018 7.567 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.740 2.555 7.510 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.257 2.187 4.976 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.324 0.529 5.537 1.00 0.00 H new ATOM 361 N GLY A 22 1.167 1.238 6.426 1.00 0.00 N ATOM 362 CA GLY A 22 1.866 0.369 5.486 1.00 0.00 C ATOM 363 C GLY A 22 3.323 0.794 5.340 1.00 0.00 C ATOM 364 O GLY A 22 4.024 0.327 4.436 1.00 0.00 O ATOM 0 H GLY A 22 1.399 1.072 7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.816 -0.664 5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.373 0.404 4.515 1.00 0.00 H new ATOM 368 N HIS A 23 3.840 1.450 6.376 1.00 0.00 N ATOM 369 CA HIS A 23 5.284 1.534 6.586 1.00 0.00 C ATOM 370 C HIS A 23 5.586 2.041 7.989 1.00 0.00 C ATOM 371 O HIS A 23 4.701 2.522 8.697 1.00 0.00 O ATOM 372 CB HIS A 23 6.010 2.421 5.546 1.00 0.00 C ATOM 373 CG HIS A 23 5.588 3.859 5.608 1.00 0.00 C ATOM 374 ND1 HIS A 23 4.533 4.386 4.908 1.00 0.00 N ATOM 375 CD2 HIS A 23 6.029 4.853 6.422 1.00 0.00 C ATOM 376 CE1 HIS A 23 4.332 5.635 5.296 1.00 0.00 C ATOM 377 NE2 HIS A 23 5.192 5.927 6.248 1.00 0.00 N ATOM 0 H HIS A 23 3.282 1.930 7.082 1.00 0.00 H new ATOM 0 HA HIS A 23 5.666 0.521 6.459 1.00 0.00 H new ATOM 0 HB2 HIS A 23 7.086 2.356 5.709 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.815 2.033 4.546 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.989 3.893 4.200 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.881 4.807 7.084 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.585 6.305 4.897 1.00 0.00 H new ATOM 385 N ILE A 24 6.779 1.685 8.472 1.00 0.00 N ATOM 386 CA ILE A 24 7.219 2.140 9.786 1.00 0.00 C ATOM 387 C ILE A 24 8.031 3.425 9.652 1.00 0.00 C ATOM 388 O ILE A 24 8.337 3.867 8.543 1.00 0.00 O ATOM 389 CB ILE A 24 8.037 1.003 10.508 1.00 0.00 C ATOM 390 CG1 ILE A 24 9.292 0.666 9.661 1.00 0.00 C ATOM 391 CG2 ILE A 24 7.182 -0.247 10.806 1.00 0.00 C ATOM 392 CD1 ILE A 24 10.352 -0.186 10.399 1.00 0.00 C ATOM 0 H ILE A 24 7.446 1.092 7.979 1.00 0.00 H new ATOM 0 HA ILE A 24 6.348 2.362 10.403 1.00 0.00 H new ATOM 0 HB ILE A 24 8.355 1.371 11.484 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.977 0.134 8.763 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.755 1.597 9.334 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.796 -0.998 11.304 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.349 0.028 11.453 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.796 -0.655 9.872 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.195 -0.375 9.734 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.700 0.350 11.282 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.909 -1.135 10.702 1.00 0.00 H new ATOM 404 N ALA A 25 8.249 4.085 10.782 1.00 0.00 N ATOM 405 CA ALA A 25 8.669 5.495 10.760 1.00 0.00 C ATOM 406 C ALA A 25 10.153 5.593 10.441 1.00 0.00 C ATOM 407 O ALA A 25 10.557 6.439 9.626 1.00 0.00 O ATOM 408 CB ALA A 25 8.344 6.102 12.128 1.00 0.00 C ATOM 0 H ALA A 25 8.147 3.683 11.714 1.00 0.00 H new ATOM 0 HA ALA A 25 8.138 6.047 9.985 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.645 7.150 12.142 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.272 6.030 12.313 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.883 5.559 12.904 1.00 0.00 H new ATOM 414 N LYS A 26 10.865 4.501 10.721 1.00 0.00 N ATOM 415 CA LYS A 26 12.237 4.334 10.267 1.00 0.00 C ATOM 416 C LYS A 26 12.310 4.386 8.743 1.00 0.00 C ATOM 417 O LYS A 26 13.392 4.524 8.169 1.00 0.00 O ATOM 418 CB LYS A 26 12.835 3.008 10.745 1.00 0.00 C ATOM 419 CG LYS A 26 13.601 3.114 12.064 1.00 0.00 C ATOM 420 CD LYS A 26 14.867 3.942 11.954 1.00 0.00 C ATOM 421 CE LYS A 26 14.852 5.199 12.725 1.00 0.00 C ATOM 422 NZ LYS A 26 16.116 5.937 12.603 1.00 0.00 N ATOM 0 H LYS A 26 10.507 3.716 11.265 1.00 0.00 H new ATOM 0 HA LYS A 26 12.814 5.154 10.695 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.033 2.279 10.860 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.506 2.625 9.976 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.951 3.554 12.820 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.858 2.113 12.409 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.710 3.337 12.288 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.040 4.178 10.904 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.031 5.827 12.378 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.662 4.977 13.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.062 6.813 13.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.897 5.349 12.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.286 6.172 11.604 1.00 0.00 H new ATOM 436 N ASN A 27 11.214 3.963 8.114 1.00 0.00 N ATOM 437 CA ASN A 27 11.179 3.801 6.669 1.00 0.00 C ATOM 438 C ASN A 27 10.231 4.816 6.041 1.00 0.00 C ATOM 439 O ASN A 27 9.512 4.516 5.090 1.00 0.00 O ATOM 440 CB ASN A 27 10.899 2.353 6.270 1.00 0.00 C ATOM 441 CG ASN A 27 11.483 1.979 4.921 1.00 0.00 C ATOM 442 OD1 ASN A 27 11.347 2.729 3.943 1.00 0.00 O ATOM 443 ND2 ASN A 27 12.194 0.853 4.877 1.00 0.00 N ATOM 0 H ASN A 27 10.341 3.727 8.586 1.00 0.00 H new ATOM 0 HA ASN A 27 12.168 4.017 6.264 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.307 1.688 7.032 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.821 2.191 6.249 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.656 0.575 4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.276 0.269 5.709 1.00 0.00 H new ATOM 450 N CYS A 28 10.182 5.998 6.646 1.00 0.00 N ATOM 451 CA CYS A 28 9.172 6.991 6.288 1.00 0.00 C ATOM 452 C CYS A 28 9.728 7.931 5.213 1.00 0.00 C ATOM 453 O CYS A 28 10.183 9.034 5.527 1.00 0.00 O ATOM 454 CB CYS A 28 8.712 7.748 7.530 1.00 0.00 C ATOM 455 SG CYS A 28 7.276 8.811 7.304 1.00 0.00 S ATOM 0 H CYS A 28 10.824 6.292 7.382 1.00 0.00 H new ATOM 0 HA CYS A 28 8.297 6.491 5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.486 7.024 8.313 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.541 8.358 7.890 1.00 0.00 H new ATOM 460 N ARG A 29 9.385 7.635 3.959 1.00 0.00 N ATOM 461 CA ARG A 29 9.286 8.680 2.930 1.00 0.00 C ATOM 462 C ARG A 29 7.817 9.015 2.691 1.00 0.00 C ATOM 463 O ARG A 29 7.188 8.507 1.754 1.00 0.00 O ATOM 464 CB ARG A 29 9.965 8.263 1.631 1.00 0.00 C ATOM 465 CG ARG A 29 9.658 6.843 1.170 1.00 0.00 C ATOM 466 CD ARG A 29 10.601 5.853 1.762 1.00 0.00 C ATOM 467 NE ARG A 29 11.182 4.978 0.753 1.00 0.00 N ATOM 468 CZ ARG A 29 12.139 5.370 -0.091 1.00 0.00 C ATOM 469 NH1 ARG A 29 12.777 6.525 0.070 1.00 0.00 N ATOM 470 NH2 ARG A 29 12.504 4.557 -1.083 1.00 0.00 N ATOM 0 H ARG A 29 9.173 6.693 3.630 1.00 0.00 H new ATOM 0 HA ARG A 29 9.808 9.567 3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.668 8.956 0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.043 8.364 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.637 6.583 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.715 6.794 0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.398 6.381 2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.076 5.251 2.504 1.00 0.00 H new ATOM 0 HE ARG A 29 10.841 4.019 0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.539 7.134 0.853 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.505 6.802 -0.589 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.053 3.648 -1.190 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.234 4.844 -1.735 1.00 0.00 H new ATOM 484 N ALA A 30 7.217 9.627 3.702 1.00 0.00 N ATOM 485 CA ALA A 30 5.762 9.786 3.754 1.00 0.00 C ATOM 486 C ALA A 30 5.255 10.566 2.557 1.00 0.00 C ATOM 487 O ALA A 30 5.997 11.372 1.983 1.00 0.00 O ATOM 488 CB ALA A 30 5.433 10.497 5.075 1.00 0.00 C ATOM 0 H ALA A 30 7.712 10.024 4.501 1.00 0.00 H new ATOM 0 HA ALA A 30 5.266 8.816 3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.355 10.636 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.784 9.892 5.911 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.927 11.468 5.098 1.00 0.00 H new ATOM 494 N PRO A 31 4.044 10.225 2.040 1.00 0.00 N ATOM 495 CA PRO A 31 3.750 10.517 0.651 1.00 0.00 C ATOM 496 C PRO A 31 3.775 12.029 0.414 1.00 0.00 C ATOM 497 O PRO A 31 3.590 12.814 1.343 1.00 0.00 O ATOM 498 CB PRO A 31 2.451 9.750 0.466 1.00 0.00 C ATOM 499 CG PRO A 31 1.902 9.572 1.882 1.00 0.00 C ATOM 500 CD PRO A 31 3.102 9.369 2.758 1.00 0.00 C ATOM 0 HA PRO A 31 4.461 10.202 -0.112 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.752 10.300 -0.164 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.624 8.788 -0.016 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.332 10.447 2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.228 8.717 1.936 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.935 9.693 3.785 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.424 8.328 2.800 1.00 0.00 H new ATOM 508 N ARG A 32 3.768 12.395 -0.863 1.00 0.00 N ATOM 509 CA ARG A 32 3.544 13.786 -1.251 1.00 0.00 C ATOM 510 C ARG A 32 2.358 13.879 -2.200 1.00 0.00 C ATOM 511 O ARG A 32 1.656 12.895 -2.439 1.00 0.00 O ATOM 512 CB ARG A 32 4.797 14.389 -1.901 1.00 0.00 C ATOM 513 CG ARG A 32 6.070 14.240 -1.080 1.00 0.00 C ATOM 514 CD ARG A 32 6.572 15.554 -0.589 1.00 0.00 C ATOM 515 NE ARG A 32 6.759 16.513 -1.670 1.00 0.00 N ATOM 516 CZ ARG A 32 5.915 17.522 -1.902 1.00 0.00 C ATOM 517 NH1 ARG A 32 4.720 17.573 -1.320 1.00 0.00 N ATOM 518 NH2 ARG A 32 6.244 18.453 -2.797 1.00 0.00 N ATOM 0 H ARG A 32 3.914 11.754 -1.643 1.00 0.00 H new ATOM 0 HA ARG A 32 3.325 14.360 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.949 13.918 -2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.621 15.449 -2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.879 13.584 -0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.839 13.761 -1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.868 15.961 0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.518 15.407 -0.068 1.00 0.00 H new ATOM 0 HE ARG A 32 7.572 16.409 -2.277 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.432 16.832 -0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.092 18.353 -1.512 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.132 18.390 -3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.608 19.229 -2.983 1.00 0.00 H new ATOM 532 N LYS A 33 2.257 15.018 -2.883 1.00 0.00 N ATOM 533 CA LYS A 33 1.203 15.230 -3.858 1.00 0.00 C ATOM 534 C LYS A 33 1.703 14.934 -5.270 1.00 0.00 C ATOM 535 O LYS A 33 1.031 15.257 -6.253 1.00 0.00 O ATOM 536 CB LYS A 33 0.666 16.664 -3.816 1.00 0.00 C ATOM 537 CG LYS A 33 -0.525 16.851 -2.875 1.00 0.00 C ATOM 538 CD LYS A 33 -1.832 17.087 -3.607 1.00 0.00 C ATOM 539 CE LYS A 33 -1.825 18.239 -4.529 1.00 0.00 C ATOM 540 NZ LYS A 33 -3.180 18.734 -4.804 1.00 0.00 N ATOM 0 H LYS A 33 2.896 15.806 -2.775 1.00 0.00 H new ATOM 0 HA LYS A 33 0.395 14.545 -3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.469 17.334 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.372 16.961 -4.823 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.624 15.968 -2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.329 17.695 -2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.083 16.189 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.623 17.233 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.226 19.042 -4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.348 17.950 -5.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.128 19.543 -5.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.745 17.976 -5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.627 19.034 -3.914 1.00 0.00 H new ATOM 554 N ARG A 34 2.718 14.078 -5.347 1.00 0.00 N ATOM 555 CA ARG A 34 3.094 13.444 -6.605 1.00 0.00 C ATOM 556 C ARG A 34 3.532 12.003 -6.360 1.00 0.00 C ATOM 557 O ARG A 34 4.634 11.752 -5.873 1.00 0.00 O ATOM 558 CB ARG A 34 4.215 14.213 -7.315 1.00 0.00 C ATOM 559 CG ARG A 34 4.210 15.715 -7.068 1.00 0.00 C ATOM 560 CD ARG A 34 5.583 16.291 -7.150 1.00 0.00 C ATOM 561 NE ARG A 34 6.331 15.769 -8.285 1.00 0.00 N ATOM 562 CZ ARG A 34 6.149 16.192 -9.537 1.00 0.00 C ATOM 563 NH1 ARG A 34 5.134 16.987 -9.863 1.00 0.00 N ATOM 564 NH2 ARG A 34 6.973 15.765 -10.494 1.00 0.00 N ATOM 0 H ARG A 34 3.295 13.808 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 34 2.217 13.453 -7.252 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.175 13.809 -6.993 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.137 14.034 -8.387 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.566 16.202 -7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.787 15.921 -6.085 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.516 17.376 -7.229 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.123 16.071 -6.229 1.00 0.00 H new ATOM 0 HE ARG A 34 7.028 15.044 -8.114 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.472 17.288 -9.148 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.018 17.296 -10.828 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.731 15.123 -10.265 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.845 16.081 -11.455 1.00 0.00 H new ATOM 578 N GLY A 35 2.748 11.071 -6.896 1.00 0.00 N ATOM 579 CA GLY A 35 3.159 9.673 -6.955 1.00 0.00 C ATOM 580 C GLY A 35 2.135 8.787 -6.255 1.00 0.00 C ATOM 581 O GLY A 35 1.098 9.261 -5.792 1.00 0.00 O ATOM 0 H GLY A 35 1.828 11.259 -7.294 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.267 9.363 -7.994 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.135 9.554 -6.484 1.00 0.00 H new ATOM 585 N CYS A 36 2.532 7.540 -6.013 1.00 0.00 N ATOM 586 CA CYS A 36 1.750 6.642 -5.175 1.00 0.00 C ATOM 587 C CYS A 36 1.809 7.091 -3.717 1.00 0.00 C ATOM 588 O CYS A 36 2.863 7.014 -3.079 1.00 0.00 O ATOM 589 CB CYS A 36 2.211 5.195 -5.334 1.00 0.00 C ATOM 590 SG CYS A 36 1.065 3.966 -4.663 1.00 0.00 S ATOM 0 H CYS A 36 3.389 7.131 -6.386 1.00 0.00 H new ATOM 0 HA CYS A 36 0.711 6.686 -5.501 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.365 4.990 -6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.177 5.079 -4.843 1.00 0.00 H new ATOM 595 N TRP A 37 0.623 7.204 -3.117 1.00 0.00 N ATOM 596 CA TRP A 37 0.512 7.529 -1.706 1.00 0.00 C ATOM 597 C TRP A 37 1.135 6.434 -0.843 1.00 0.00 C ATOM 598 O TRP A 37 1.323 6.620 0.363 1.00 0.00 O ATOM 599 CB TRP A 37 -0.938 7.822 -1.312 1.00 0.00 C ATOM 600 CG TRP A 37 -1.733 8.548 -2.340 1.00 0.00 C ATOM 601 CD1 TRP A 37 -2.520 8.007 -3.319 1.00 0.00 C ATOM 602 CD2 TRP A 37 -1.727 9.966 -2.576 1.00 0.00 C ATOM 603 NE1 TRP A 37 -3.032 8.998 -4.124 1.00 0.00 N ATOM 604 CE2 TRP A 37 -2.559 10.205 -3.692 1.00 0.00 C ATOM 605 CE3 TRP A 37 -1.102 11.037 -1.945 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -2.787 11.482 -4.186 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -1.328 12.306 -2.436 1.00 0.00 C ATOM 608 CH2 TRP A 37 -2.150 12.529 -3.537 1.00 0.00 C ATOM 0 H TRP A 37 -0.270 7.074 -3.592 1.00 0.00 H new ATOM 0 HA TRP A 37 1.077 8.443 -1.524 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.436 6.879 -1.088 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.938 8.408 -0.393 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -2.712 6.951 -3.443 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -3.661 8.855 -4.914 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.457 10.879 -1.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -3.431 11.652 -5.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.855 13.149 -1.954 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.295 13.538 -3.893 1.00 0.00 H new ATOM 619 N LYS A 38 1.070 5.212 -1.371 1.00 0.00 N ATOM 620 CA LYS A 38 1.442 4.028 -0.608 1.00 0.00 C ATOM 621 C LYS A 38 2.961 3.854 -0.617 1.00 0.00 C ATOM 622 O LYS A 38 3.582 3.732 0.439 1.00 0.00 O ATOM 623 CB LYS A 38 0.805 2.764 -1.196 1.00 0.00 C ATOM 624 CG LYS A 38 1.079 1.498 -0.390 1.00 0.00 C ATOM 625 CD LYS A 38 0.064 1.260 0.713 1.00 0.00 C ATOM 626 CE LYS A 38 0.286 2.053 1.937 1.00 0.00 C ATOM 627 NZ LYS A 38 -0.619 3.207 2.018 1.00 0.00 N ATOM 0 H LYS A 38 0.763 5.019 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 38 1.082 4.168 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.273 2.912 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.174 2.623 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.083 0.640 -1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.075 1.563 0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.931 1.483 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.074 0.202 0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.142 1.418 2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.319 2.400 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.161 3.971 2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.840 3.543 1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.498 2.926 2.498 1.00 0.00 H new ATOM 641 N CYS A 39 3.479 3.524 -1.800 1.00 0.00 N ATOM 642 CA CYS A 39 4.859 3.078 -1.929 1.00 0.00 C ATOM 643 C CYS A 39 5.776 4.247 -2.258 1.00 0.00 C ATOM 644 O CYS A 39 6.968 4.231 -1.958 1.00 0.00 O ATOM 645 CB CYS A 39 4.990 1.941 -2.936 1.00 0.00 C ATOM 646 SG CYS A 39 4.369 2.308 -4.592 1.00 0.00 S ATOM 0 H CYS A 39 2.962 3.558 -2.679 1.00 0.00 H new ATOM 0 HA CYS A 39 5.176 2.677 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.041 1.664 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.458 1.071 -2.550 1.00 0.00 H new ATOM 651 N GLY A 40 5.196 5.271 -2.879 1.00 0.00 N ATOM 652 CA GLY A 40 5.938 6.478 -3.209 1.00 0.00 C ATOM 653 C GLY A 40 6.748 6.276 -4.486 1.00 0.00 C ATOM 654 O GLY A 40 7.628 7.075 -4.808 1.00 0.00 O ATOM 0 H GLY A 40 4.216 5.286 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.248 7.312 -3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.604 6.739 -2.386 1.00 0.00 H new ATOM 658 N LYS A 41 6.291 5.335 -5.308 1.00 0.00 N ATOM 659 CA LYS A 41 6.795 5.203 -6.670 1.00 0.00 C ATOM 660 C LYS A 41 5.848 5.886 -7.651 1.00 0.00 C ATOM 661 O LYS A 41 4.869 6.517 -7.251 1.00 0.00 O ATOM 662 CB LYS A 41 6.962 3.737 -7.072 1.00 0.00 C ATOM 663 CG LYS A 41 8.382 3.202 -6.883 1.00 0.00 C ATOM 664 CD LYS A 41 8.507 2.241 -5.716 1.00 0.00 C ATOM 665 CE LYS A 41 9.887 2.006 -5.254 1.00 0.00 C ATOM 666 NZ LYS A 41 10.459 0.779 -5.822 1.00 0.00 N ATOM 0 H LYS A 41 5.574 4.655 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 41 7.773 5.683 -6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.274 3.129 -6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.677 3.622 -8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.698 2.698 -7.796 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.062 4.040 -6.730 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.920 2.626 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.067 1.286 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.510 2.857 -5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.898 1.941 -4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.430 0.653 -5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.880 -0.037 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.473 0.850 -6.859 1.00 0.00 H new ATOM 680 N GLU A 42 6.263 5.920 -8.915 1.00 0.00 N ATOM 681 CA GLU A 42 5.586 6.735 -9.916 1.00 0.00 C ATOM 682 C GLU A 42 5.020 5.852 -11.024 1.00 0.00 C ATOM 683 O GLU A 42 5.688 5.594 -12.027 1.00 0.00 O ATOM 684 CB GLU A 42 6.614 7.731 -10.469 1.00 0.00 C ATOM 685 CG GLU A 42 7.545 8.452 -9.678 1.00 0.00 C ATOM 686 CD GLU A 42 8.716 9.065 -10.386 1.00 0.00 C ATOM 687 OE1 GLU A 42 8.704 10.172 -10.898 1.00 0.00 O ATOM 688 OE2 GLU A 42 9.733 8.340 -10.333 1.00 0.00 O ATOM 0 H GLU A 42 7.062 5.394 -9.268 1.00 0.00 H new ATOM 0 HA GLU A 42 4.746 7.273 -9.476 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.204 7.179 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.043 8.479 -11.019 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.006 9.248 -9.164 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.928 7.780 -8.911 1.00 0.00 H new ATOM 695 N GLY A 43 3.716 5.598 -10.942 1.00 0.00 N ATOM 696 CA GLY A 43 2.976 5.037 -12.066 1.00 0.00 C ATOM 697 C GLY A 43 1.996 3.973 -11.582 1.00 0.00 C ATOM 698 O GLY A 43 1.778 2.966 -12.261 1.00 0.00 O ATOM 0 H GLY A 43 3.152 5.772 -10.110 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.436 5.829 -12.585 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.670 4.601 -12.785 1.00 0.00 H new ATOM 702 N HIS A 44 1.224 4.331 -10.558 1.00 0.00 N ATOM 703 CA HIS A 44 0.030 3.570 -10.200 1.00 0.00 C ATOM 704 C HIS A 44 -0.672 4.221 -9.013 1.00 0.00 C ATOM 705 O HIS A 44 -0.125 5.124 -8.376 1.00 0.00 O ATOM 706 CB HIS A 44 0.316 2.084 -9.874 1.00 0.00 C ATOM 707 CG HIS A 44 1.205 1.908 -8.682 1.00 0.00 C ATOM 708 ND1 HIS A 44 2.506 1.478 -8.742 1.00 0.00 N ATOM 709 CD2 HIS A 44 0.900 1.986 -7.360 1.00 0.00 C ATOM 710 CE1 HIS A 44 2.998 1.414 -7.515 1.00 0.00 C ATOM 711 NE2 HIS A 44 2.054 1.743 -6.661 1.00 0.00 N ATOM 0 H HIS A 44 1.403 5.140 -9.964 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.612 3.584 -11.081 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.628 1.569 -9.696 1.00 0.00 H new ATOM 0 HB3 HIS A 44 0.780 1.610 -10.739 1.00 0.00 H new ATOM 0 HD1 HIS A 44 3.013 1.245 -9.596 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.071 2.200 -6.938 1.00 0.00 H new ATOM 0 HE1 HIS A 44 4.010 1.137 -7.257 1.00 0.00 H new ATOM 719 N GLN A 45 -1.739 3.568 -8.559 1.00 0.00 N ATOM 720 CA GLN A 45 -2.391 3.939 -7.312 1.00 0.00 C ATOM 721 C GLN A 45 -2.562 2.719 -6.414 1.00 0.00 C ATOM 722 O GLN A 45 -2.164 1.610 -6.770 1.00 0.00 O ATOM 723 CB GLN A 45 -3.730 4.650 -7.534 1.00 0.00 C ATOM 724 CG GLN A 45 -3.889 5.919 -6.720 1.00 0.00 C ATOM 725 CD GLN A 45 -5.033 6.784 -7.189 1.00 0.00 C ATOM 726 OE1 GLN A 45 -4.853 7.796 -7.861 1.00 0.00 O ATOM 727 NE2 GLN A 45 -6.240 6.391 -6.788 1.00 0.00 N ATOM 0 H GLN A 45 -2.169 2.778 -9.040 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.739 4.655 -6.812 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.831 4.892 -8.592 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.541 3.965 -7.285 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.046 5.655 -5.674 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.964 6.493 -6.769 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.341 5.543 -6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.064 6.938 -7.038 1.00 0.00 H new ATOM 736 N MET A 46 -2.976 2.976 -5.176 1.00 0.00 N ATOM 737 CA MET A 46 -2.986 1.945 -4.147 1.00 0.00 C ATOM 738 C MET A 46 -3.918 0.807 -4.543 1.00 0.00 C ATOM 739 O MET A 46 -3.568 -0.368 -4.440 1.00 0.00 O ATOM 740 CB MET A 46 -3.353 2.536 -2.786 1.00 0.00 C ATOM 741 CG MET A 46 -2.603 1.876 -1.671 1.00 0.00 C ATOM 742 SD MET A 46 -3.379 0.269 -1.281 1.00 0.00 S ATOM 743 CE MET A 46 -1.990 -0.565 -0.493 1.00 0.00 C ATOM 0 H MET A 46 -3.308 3.888 -4.863 1.00 0.00 H new ATOM 0 HA MET A 46 -1.981 1.532 -4.057 1.00 0.00 H new ATOM 0 HB2 MET A 46 -3.139 3.605 -2.785 1.00 0.00 H new ATOM 0 HB3 MET A 46 -4.424 2.425 -2.619 1.00 0.00 H new ATOM 0 HG2 MET A 46 -1.561 1.729 -1.956 1.00 0.00 H new ATOM 0 HG3 MET A 46 -2.605 2.516 -0.789 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.129 -1.644 -0.558 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.065 -0.287 -0.998 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.935 -0.269 0.555 1.00 0.00 H new ATOM 753 N LYS A 47 -5.008 1.177 -5.214 1.00 0.00 N ATOM 754 CA LYS A 47 -5.983 0.199 -5.671 1.00 0.00 C ATOM 755 C LYS A 47 -5.345 -0.776 -6.654 1.00 0.00 C ATOM 756 O LYS A 47 -5.755 -1.931 -6.760 1.00 0.00 O ATOM 757 CB LYS A 47 -7.187 0.866 -6.341 1.00 0.00 C ATOM 758 CG LYS A 47 -7.875 1.918 -5.471 1.00 0.00 C ATOM 759 CD LYS A 47 -8.711 1.317 -4.357 1.00 0.00 C ATOM 760 CE LYS A 47 -7.956 0.956 -3.143 1.00 0.00 C ATOM 761 NZ LYS A 47 -6.949 1.966 -2.795 1.00 0.00 N ATOM 0 H LYS A 47 -5.234 2.143 -5.450 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.330 -0.339 -4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -6.861 1.334 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -7.913 0.098 -6.609 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.119 2.572 -5.037 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -8.512 2.540 -6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.492 2.027 -4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.209 0.425 -4.737 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.648 0.833 -2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.466 -0.006 -3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.648 1.831 -1.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.127 1.868 -3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.358 2.916 -2.905 1.00 0.00 H new ATOM 775 N ASP A 48 -4.185 -0.373 -7.173 1.00 0.00 N ATOM 776 CA ASP A 48 -3.460 -1.201 -8.127 1.00 0.00 C ATOM 777 C ASP A 48 -1.954 -1.069 -7.909 1.00 0.00 C ATOM 778 O ASP A 48 -1.163 -1.332 -8.817 1.00 0.00 O ATOM 779 CB ASP A 48 -3.908 -0.933 -9.562 1.00 0.00 C ATOM 780 CG ASP A 48 -4.276 -2.193 -10.321 1.00 0.00 C ATOM 781 OD1 ASP A 48 -5.064 -3.018 -9.837 1.00 0.00 O ATOM 782 OD2 ASP A 48 -3.718 -2.355 -11.429 1.00 0.00 O ATOM 0 H ASP A 48 -3.733 0.514 -6.949 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.706 -2.248 -7.948 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.767 -0.262 -9.548 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.109 -0.417 -10.094 1.00 0.00 H new ATOM 787 N CYS A 49 -1.573 -0.919 -6.643 1.00 0.00 N ATOM 788 CA CYS A 49 -0.182 -1.085 -6.240 1.00 0.00 C ATOM 789 C CYS A 49 0.287 -2.506 -6.527 1.00 0.00 C ATOM 790 O CYS A 49 -0.065 -3.449 -5.821 1.00 0.00 O ATOM 791 CB CYS A 49 0.012 -0.714 -4.771 1.00 0.00 C ATOM 792 SG CYS A 49 1.722 -0.334 -4.317 1.00 0.00 S ATOM 0 H CYS A 49 -2.208 -0.683 -5.881 1.00 0.00 H new ATOM 0 HA CYS A 49 0.433 -0.404 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.613 0.149 -4.541 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.342 -1.538 -4.151 1.00 0.00 H new ATOM 797 N THR A 50 1.258 -2.608 -7.435 1.00 0.00 N ATOM 798 CA THR A 50 1.795 -3.904 -7.823 1.00 0.00 C ATOM 799 C THR A 50 3.087 -4.195 -7.063 1.00 0.00 C ATOM 800 O THR A 50 3.821 -5.124 -7.410 1.00 0.00 O ATOM 801 CB THR A 50 2.039 -3.991 -9.388 1.00 0.00 C ATOM 802 OG1 THR A 50 2.337 -5.395 -9.670 1.00 0.00 O ATOM 803 CG2 THR A 50 3.136 -3.057 -9.895 1.00 0.00 C ATOM 0 H THR A 50 1.684 -1.812 -7.910 1.00 0.00 H new ATOM 0 HA THR A 50 1.055 -4.661 -7.562 1.00 0.00 H new ATOM 0 HB THR A 50 1.151 -3.652 -9.922 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.930 -5.750 -8.975 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.244 -3.174 -10.973 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.869 -2.025 -9.667 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.079 -3.305 -9.407 1.00 0.00 H new ATOM 811 N GLU A 51 3.175 -3.627 -5.862 1.00 0.00 N ATOM 812 CA GLU A 51 4.189 -4.022 -4.896 1.00 0.00 C ATOM 813 C GLU A 51 4.033 -5.497 -4.532 1.00 0.00 C ATOM 814 O GLU A 51 5.023 -6.200 -4.324 1.00 0.00 O ATOM 815 CB GLU A 51 4.025 -3.126 -3.661 1.00 0.00 C ATOM 816 CG GLU A 51 4.840 -3.195 -2.502 1.00 0.00 C ATOM 817 CD GLU A 51 5.009 -4.540 -1.861 1.00 0.00 C ATOM 818 OE1 GLU A 51 3.934 -4.982 -1.400 1.00 0.00 O ATOM 819 OE2 GLU A 51 6.053 -5.170 -1.857 1.00 0.00 O ATOM 0 H GLU A 51 2.551 -2.888 -5.537 1.00 0.00 H new ATOM 0 HA GLU A 51 5.188 -3.900 -5.314 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.099 -2.100 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.000 -3.270 -3.318 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.829 -2.818 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.426 -2.516 -1.757 1.00 0.00 H new ATOM 826 N ARG A 52 2.818 -6.004 -4.729 1.00 0.00 N ATOM 827 CA ARG A 52 2.575 -7.441 -4.695 1.00 0.00 C ATOM 828 C ARG A 52 1.754 -7.867 -5.907 1.00 0.00 C ATOM 829 O ARG A 52 1.418 -7.046 -6.762 1.00 0.00 O ATOM 830 CB ARG A 52 1.857 -7.863 -3.406 1.00 0.00 C ATOM 831 CG ARG A 52 2.440 -9.094 -2.730 1.00 0.00 C ATOM 832 CD ARG A 52 1.452 -10.209 -2.660 1.00 0.00 C ATOM 833 NE ARG A 52 1.525 -10.928 -1.396 1.00 0.00 N ATOM 834 CZ ARG A 52 0.932 -12.105 -1.189 1.00 0.00 C ATOM 835 NH1 ARG A 52 0.398 -12.800 -2.189 1.00 0.00 N ATOM 836 NH2 ARG A 52 0.922 -12.623 0.040 1.00 0.00 N ATOM 0 H ARG A 52 1.988 -5.440 -4.914 1.00 0.00 H new ATOM 0 HA ARG A 52 3.544 -7.939 -4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.884 -7.031 -2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 52 0.808 -8.053 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.323 -9.425 -3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.767 -8.835 -1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.446 -9.810 -2.792 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.630 -10.903 -3.482 1.00 0.00 H new ATOM 0 HE ARG A 52 2.056 -10.511 -0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.436 -12.436 -3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.050 -13.698 -2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.365 -12.120 0.809 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.472 -13.522 0.211 1.00 0.00 H new ATOM 850 N GLN A 53 1.236 -9.091 -5.843 1.00 0.00 N ATOM 851 CA GLN A 53 0.233 -9.548 -6.795 1.00 0.00 C ATOM 852 C GLN A 53 0.855 -9.731 -8.176 1.00 0.00 C ATOM 853 O GLN A 53 2.058 -9.965 -8.299 1.00 0.00 O ATOM 854 CB GLN A 53 -0.988 -8.627 -6.857 1.00 0.00 C ATOM 855 CG GLN A 53 -2.312 -9.364 -6.817 1.00 0.00 C ATOM 856 CD GLN A 53 -3.500 -8.440 -6.706 1.00 0.00 C ATOM 857 OE1 GLN A 53 -3.487 -7.448 -5.983 1.00 0.00 O ATOM 858 NE2 GLN A 53 -4.527 -8.742 -7.498 1.00 0.00 N ATOM 0 H GLN A 53 1.496 -9.783 -5.140 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.129 -10.513 -6.441 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.947 -7.927 -6.022 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.939 -8.035 -7.771 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.412 -9.968 -7.719 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.313 -10.051 -5.971 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.492 -9.578 -8.082 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.348 -8.138 -7.521 1.00 0.00 H new ATOM 867 N ALA A 54 -0.011 -9.861 -9.179 1.00 0.00 N ATOM 868 CA ALA A 54 0.411 -10.318 -10.497 1.00 0.00 C ATOM 869 C ALA A 54 0.983 -11.731 -10.411 1.00 0.00 C ATOM 870 O ALA A 54 1.170 -12.268 -9.317 1.00 0.00 O ATOM 871 CB ALA A 54 1.427 -9.350 -11.095 1.00 0.00 C ATOM 0 H ALA A 54 -1.007 -9.656 -9.102 1.00 0.00 H new ATOM 0 HA ALA A 54 -0.458 -10.344 -11.155 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.732 -9.705 -12.079 1.00 0.00 H new ATOM 0 HB2 ALA A 54 0.976 -8.362 -11.189 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.299 -9.290 -10.444 1.00 0.00 H new ATOM 877 N ASN A 55 1.008 -12.404 -11.558 1.00 0.00 N ATOM 878 CA ASN A 55 1.283 -13.835 -11.597 1.00 0.00 C ATOM 879 C ASN A 55 0.120 -14.614 -10.988 1.00 0.00 C ATOM 880 O ASN A 55 -1.023 -14.136 -11.027 1.00 0.00 O ATOM 881 CB ASN A 55 2.643 -14.164 -10.990 1.00 0.00 C ATOM 882 CG ASN A 55 3.758 -14.234 -12.016 1.00 0.00 C ATOM 883 OD1 ASN A 55 3.680 -15.003 -12.986 1.00 0.00 O ATOM 884 ND2 ASN A 55 4.794 -13.418 -11.820 1.00 0.00 N ATOM 885 OXT ASN A 55 0.287 -15.795 -10.650 1.00 0.00 O ATOM 0 H ASN A 55 0.841 -11.981 -12.471 1.00 0.00 H new ATOM 0 HA ASN A 55 1.357 -14.157 -12.636 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.892 -13.409 -10.244 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.579 -15.119 -10.468 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.568 -13.408 -12.484 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.812 -12.803 -11.006 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 5.357 7.554 7.423 1.00 0.00 ZN HETATM 894 ZN ZN A 57 2.105 1.910 -4.658 1.00 0.00 ZN